3-(4-bromo-2-pyridinyl)-1-azatricyclo[3.2.2.02,4]nonane

C13H15BrN2 — CID 54533937

IUPAC3-(4-bromo-2-pyridinyl)-1-azatricyclo[3.2.2.02,4]nonane
SMILESBrc1ccnc(C2C3C4CCN(CC4)C23)c1
InChIInChI=1S/C13H15BrN2/c14-9-1-4-15-10(7-9)12-11-8-2-5-16(6-3-8)13(11)12/h1,4,7-8,11-13H,2-3,5-6H2
InChIKeyYYLPIFPANXRDRU-UHFFFAOYSA-N
MW279.18 g/mol
LogP2.65
Rot. Bonds1

About 3-(4-bromo-2-pyridinyl)-1-azatricyclo[3.2.2.02,4]nonane

3-(4-bromo-2-pyridinyl)-1-azatricyclo[3.2.2.02,4]nonane (PubChem CID 54533937) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 3-(4-bromo-2-pyridinyl)-1-azatricyclo[3.2.2.02,4]nonane.

Molecular Properties

Compound Name3-(4-bromo-2-pyridinyl)-1-azatricyclo[3.2.2.02,4]nonane
PubChem CID54533937
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name3-(4-bromo-2-pyridinyl)-1-azatricyclo[3.2.2.02,4]nonane
SMILESBrc1ccnc(C2C3C4CCN(CC4)C23)c1
InChIInChI=1S/C13H15BrN2/c14-9-1-4-15-10(7-9)12-11-8-2-5-16(6-3-8)13(11)12/h1,4,7-8,11-13H,2-3,5-6H2
InChIKeyYYLPIFPANXRDRU-UHFFFAOYSA-N
XLogP2.65
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-pyridinyl)-1-azatricyclo[3.2.2.02,4]nonane?
The IUPAC name of 3-(4-bromo-2-pyridinyl)-1-azatricyclo[3.2.2.02,4]nonane (CID 54533937) is 3-(4-bromo-2-pyridinyl)-1-azatricyclo[3.2.2.02,4]nonane.
What is the SMILES notation for 3-(4-bromo-2-pyridinyl)-1-azatricyclo[3.2.2.02,4]nonane?
The canonical SMILES for 3-(4-bromo-2-pyridinyl)-1-azatricyclo[3.2.2.02,4]nonane is Brc1ccnc(C2C3C4CCN(CC4)C23)c1.
What is the InChIKey of 3-(4-bromo-2-pyridinyl)-1-azatricyclo[3.2.2.02,4]nonane?
The InChIKey is YYLPIFPANXRDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2/c14-9-1-4-15-10(7-9)12-11-8-2-5-16(6-3-8)13(11)12/h1,4,7-8,11-13H,2-3,5-6H2.
What are the key properties of 3-(4-bromo-2-pyridinyl)-1-azatricyclo[3.2.2.02,4]nonane?
3-(4-bromo-2-pyridinyl)-1-azatricyclo[3.2.2.02,4]nonane has a molecular weight of 279.18 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-pyridinyl)-1-azatricyclo[3.2.2.02,4]nonane is sourced from PubChem (CID 54533937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).